2-[[3-[2-(3-carboxy-4-chloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid

C23H13Cl5N2O6S — CID 18895956

IUPAC2-[[3-[2-(3-carboxy-4-chloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
SMILESO=C(CSc1cccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)c1)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C23H13Cl5N2O6S/c24-13-5-4-10(7-12(13)22(33)34)29-14(31)8-37-11-3-1-2-9(6-11)30-21(32)15-16(23(35)36)18(26)20(28)19(27)17(15)25/h1-7H,8H2,(H,29,31)(H,30,32)(H,33,34)(H,35,36)
InChIKeyPGCNJSOAXBRYFE-UHFFFAOYSA-N
MW622.70 g/mol
LogP7.33
Rot. Bonds8

About 2-[[3-[2-(3-carboxy-4-chloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid

2-[[3-[2-(3-carboxy-4-chloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid (PubChem CID 18895956) has the molecular formula C23H13Cl5N2O6S and a molecular weight of 622.70 g/mol. Its IUPAC name is 2-[[3-[2-(3-carboxy-4-chloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid.

Molecular Properties

Compound Name2-[[3-[2-(3-carboxy-4-chloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
PubChem CID18895956
Molecular FormulaC23H13Cl5N2O6S
Molecular Weight622.70 g/mol
Exact Mass619.89
IUPAC Name2-[[3-[2-(3-carboxy-4-chloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
SMILESO=C(CSc1cccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)c1)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C23H13Cl5N2O6S/c24-13-5-4-10(7-12(13)22(33)34)29-14(31)8-37-11-3-1-2-9(6-11)30-21(32)15-16(23(35)36)18(26)20(28)19(27)17(15)25/h1-7H,8H2,(H,29,31)(H,30,32)(H,33,34)(H,35,36)
InChIKeyPGCNJSOAXBRYFE-UHFFFAOYSA-N
XLogP7.33
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.70
LogP ≤ 57.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2,3,4,5-tetrachloro-6-[[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895925
2,3,4,5-tetrachloro-6-[[3-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895912
2-[[3-[2-(3-carboxy-4-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 18896100
2,3,4,5-tetrachloro-6-[[3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895965
2,3,4,5-tetrachloro-6-[[3-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895929
4-[[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896494
2,3,4,5-tetrachloro-6-[[3-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895950
2,3,4,5-tetrachloro-6-[[3-[2-oxo-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895139
2-[[3-[2-(2,5-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895629
2,3,4,5-tetrachloro-6-[[3-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18894783
2-[[3-[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid
CID 18894976
2,4-dichloro-N-[3-[2-(4-chloroanilino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 18902162

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(3-carboxy-4-chloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid?
The IUPAC name of 2-[[3-[2-(3-carboxy-4-chloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid (CID 18895956) is 2-[[3-[2-(3-carboxy-4-chloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid.
What is the SMILES notation for 2-[[3-[2-(3-carboxy-4-chloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid?
The canonical SMILES for 2-[[3-[2-(3-carboxy-4-chloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid is O=C(CSc1cccc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)c1)Nc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-[[3-[2-(3-carboxy-4-chloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid?
The InChIKey is PGCNJSOAXBRYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13Cl5N2O6S/c24-13-5-4-10(7-12(13)22(33)34)29-14(31)8-37-11-3-1-2-9(6-11)30-21(32)15-16(23(35)36)18(26)20(28)19(27)17(15)25/h1-7H,8H2,(H,29,31)(H,30,32)(H,33,34)(H,35,36).
What are the key properties of 2-[[3-[2-(3-carboxy-4-chloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid?
2-[[3-[2-(3-carboxy-4-chloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid has a molecular weight of 622.70 g/mol, XLogP of 7.33, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(3-carboxy-4-chloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]-3,4,5,6-tetrachlorobenzoic acid is sourced from PubChem (CID 18895956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).